Structure of PDB 1ajv Chain A Binding Site BS01

Receptor Information
>1ajv Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDNMB
InChIInChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKeyCAGHBXQSDLNCES-ZRTHHSRSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5
CACTVS 3.341O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[CH]1COc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
FormulaC32 H34 N2 O6 S
Name2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL
ChEMBLCHEMBL130998
DrugBank
ZINCZINC000003833860
PDB chain1ajv Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ajv Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L23 D25 G27 A28 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		L23 D25 G27 A28 G49 I50 V82 I84
Annotation score1
Binding affinityMOAD: Ki=19.1nM
PDBbind-CN: -logKd/Ki=7.72,Ki=19.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1ajv, PDBe:1ajv, PDBj:1ajv
PDBsum1ajv
PubMed9083478
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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